Summary

IMPPAT Phytochemical identifier: IMPHY008184

Phytochemical name: Pegamine

Synonymous chemical names:
pegamine

External chemical identifiers:
CID:6325786

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Chemical structure information

SMILES:
OCCCc1nc(=O)c2c([nH]1)cccc2

InChI:
InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15)

InChIKey:
PVVTWNMXEHROIA-UHFFFAOYSA-N

DeepSMILES:
OCCCcnc=O)cc[nH]6)cccc6

Functional groups:
CO, c=O, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1nc[nH]c2ccccc12

Scaffold Graph/Node level:
OC1NCNC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -0.725

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Chemical structure download